2-[5-chloro-2-[[3-[(6-cyclopropylsulfonyl-3-pyridinyl)oxy]-5-(2-methylpropyl)benzoyl]amino]-1,3-thiazol-4-yl]acetic acid

C24H24ClN3O6S2 — CID 53354672

IUPAC2-[5-chloro-2-[[3-[(6-cyclopropylsulfonyl-3-pyridinyl)oxy]-5-(2-methylpropyl)benzoyl]amino]-1,3-thiazol-4-yl]acetic acid
SMILESCC(C)Cc1cc(Oc2ccc(S(=O)(=O)C3CC3)nc2)cc(C(=O)Nc2nc(CC(=O)O)c(Cl)s2)c1
InChIInChI=1S/C24H24ClN3O6S2/c1-13(2)7-14-8-15(23(31)28-24-27-19(11-21(29)30)22(25)35-24)10-17(9-14)34-16-3-6-20(26-12-16)36(32,33)18-4-5-18/h3,6,8-10,12-13,18H,4-5,7,11H2,1-2H3,(H,29,30)(H,27,28,31)
InChIKeyZSKFNNSSCYLBDH-UHFFFAOYSA-N
MW550.06 g/mol
LogP5.00
Rot. Bonds10

About 2-[5-chloro-2-[[3-[(6-cyclopropylsulfonyl-3-pyridinyl)oxy]-5-(2-methylpropyl)benzoyl]amino]-1,3-thiazol-4-yl]acetic acid

2-[5-chloro-2-[[3-[(6-cyclopropylsulfonyl-3-pyridinyl)oxy]-5-(2-methylpropyl)benzoyl]amino]-1,3-thiazol-4-yl]acetic acid (PubChem CID 53354672) has the molecular formula C24H24ClN3O6S2 and a molecular weight of 550.06 g/mol. Its IUPAC name is 2-[5-chloro-2-[[3-[(6-cyclopropylsulfonyl-3-pyridinyl)oxy]-5-(2-methylpropyl)benzoyl]amino]-1,3-thiazol-4-yl]acetic acid.

Molecular Properties

Compound Name2-[5-chloro-2-[[3-[(6-cyclopropylsulfonyl-3-pyridinyl)oxy]-5-(2-methylpropyl)benzoyl]amino]-1,3-thiazol-4-yl]acetic acid
PubChem CID53354672
Molecular FormulaC24H24ClN3O6S2
Molecular Weight550.06 g/mol
Exact Mass549.08
IUPAC Name2-[5-chloro-2-[[3-[(6-cyclopropylsulfonyl-3-pyridinyl)oxy]-5-(2-methylpropyl)benzoyl]amino]-1,3-thiazol-4-yl]acetic acid
SMILESCC(C)Cc1cc(Oc2ccc(S(=O)(=O)C3CC3)nc2)cc(C(=O)Nc2nc(CC(=O)O)c(Cl)s2)c1
InChIInChI=1S/C24H24ClN3O6S2/c1-13(2)7-14-8-15(23(31)28-24-27-19(11-21(29)30)22(25)35-24)10-17(9-14)34-16-3-6-20(26-12-16)36(32,33)18-4-5-18/h3,6,8-10,12-13,18H,4-5,7,11H2,1-2H3,(H,29,30)(H,27,28,31)
InChIKeyZSKFNNSSCYLBDH-UHFFFAOYSA-N
XLogP5.00
TPSA135.55 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.06
LogP ≤ 55.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

3-[(6-cyclopropylsulfonyl-3-pyridinyl)oxy]-5-(2-methylpropyl)benzoic acid
CID 67362369
2-[5-chloro-2-[[2-(4-cyclopropylsulfonylphenyl)-2-(4-methylphenoxy)acetyl]amino]-1,3-thiazol-4-yl]acetic acid
CID 87570412
2-[5-chloro-2-[[2-(4-cyclopropylsulfonylphenyl)-2-pyrrolidin-3-yloxyacetyl]amino]-1,3-thiazol-4-yl]acetic acid
CID 87571510
2-[5-chloro-2-[[2-(4-chlorophenoxy)-2-[4-(3-oxocyclopentyl)sulfonylphenyl]acetyl]amino]-1,3-thiazol-4-yl]acetic acid
CID 25261685
ethyl 2-[5-chloro-2-[[2-(3-chloro-4-fluorophenoxy)-2-(4-cyclopropylsulfonylphenyl)acetyl]amino]-1,3-thiazol-4-yl]acetate
CID 25260564
ethyl 2-[5-chloro-2-[[4-(2-methylpropyl)-1-[(4-methylsulfonylphenyl)methyl]pyrrole-2-carbonyl]amino]-1,3-thiazol-4-yl]acetate
CID 87418885
3-[[6-(dimethylsulfamoyl)-3-pyridinyl]oxy]-5-[(2S)-1-hydroxypropan-2-yl]oxy-N-(1-methylpyrazol-3-yl)benzamide
CID 59811599
3-[(6-ethylsulfonyl-3-pyridinyl)oxy]-5-[(2S)-1-hydroxypropan-2-yl]oxy-N-pyridin-2-ylbenzamide
CID 59811559
3-[(6-ethylsulfonyl-3-pyridinyl)oxy]-5-[(2S)-1-hydroxypropan-2-yl]oxy-N-(1,2-oxazol-3-yl)benzamide
CID 59811578
6-[[2-(4-cyclopropylsulfonylphenoxy)-6-propan-2-yloxypyridine-4-carbonyl]amino]pyridine-3-carboxylic acid
CID 67765314
3-(1-hydroxypropan-2-yloxy)-5-(4-methylsulfonylphenoxy)-N-(1,2,4-thiadiazol-5-yl)benzamide
CID 10343697
2-[5-chloro-2-[[3-[2-(cyclopentanecarbonyl)-4-methylanilino]-3-oxopropanoyl]amino]-1,3-thiazol-4-yl]acetic acid
CID 87231042

Frequently Asked Questions

What is the IUPAC name of 2-[5-chloro-2-[[3-[(6-cyclopropylsulfonyl-3-pyridinyl)oxy]-5-(2-methylpropyl)benzoyl]amino]-1,3-thiazol-4-yl]acetic acid?
The IUPAC name of 2-[5-chloro-2-[[3-[(6-cyclopropylsulfonyl-3-pyridinyl)oxy]-5-(2-methylpropyl)benzoyl]amino]-1,3-thiazol-4-yl]acetic acid (CID 53354672) is 2-[5-chloro-2-[[3-[(6-cyclopropylsulfonyl-3-pyridinyl)oxy]-5-(2-methylpropyl)benzoyl]amino]-1,3-thiazol-4-yl]acetic acid.
What is the SMILES notation for 2-[5-chloro-2-[[3-[(6-cyclopropylsulfonyl-3-pyridinyl)oxy]-5-(2-methylpropyl)benzoyl]amino]-1,3-thiazol-4-yl]acetic acid?
The canonical SMILES for 2-[5-chloro-2-[[3-[(6-cyclopropylsulfonyl-3-pyridinyl)oxy]-5-(2-methylpropyl)benzoyl]amino]-1,3-thiazol-4-yl]acetic acid is CC(C)Cc1cc(Oc2ccc(S(=O)(=O)C3CC3)nc2)cc(C(=O)Nc2nc(CC(=O)O)c(Cl)s2)c1.
What is the InChIKey of 2-[5-chloro-2-[[3-[(6-cyclopropylsulfonyl-3-pyridinyl)oxy]-5-(2-methylpropyl)benzoyl]amino]-1,3-thiazol-4-yl]acetic acid?
The InChIKey is ZSKFNNSSCYLBDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24ClN3O6S2/c1-13(2)7-14-8-15(23(31)28-24-27-19(11-21(29)30)22(25)35-24)10-17(9-14)34-16-3-6-20(26-12-16)36(32,33)18-4-5-18/h3,6,8-10,12-13,18H,4-5,7,11H2,1-2H3,(H,29,30)(H,27,28,31).
What are the key properties of 2-[5-chloro-2-[[3-[(6-cyclopropylsulfonyl-3-pyridinyl)oxy]-5-(2-methylpropyl)benzoyl]amino]-1,3-thiazol-4-yl]acetic acid?
2-[5-chloro-2-[[3-[(6-cyclopropylsulfonyl-3-pyridinyl)oxy]-5-(2-methylpropyl)benzoyl]amino]-1,3-thiazol-4-yl]acetic acid has a molecular weight of 550.06 g/mol, XLogP of 5.00, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-chloro-2-[[3-[(6-cyclopropylsulfonyl-3-pyridinyl)oxy]-5-(2-methylpropyl)benzoyl]amino]-1,3-thiazol-4-yl]acetic acid is sourced from PubChem (CID 53354672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).